3,5-Dimethyl-4-iodo-1H-pyrazole (HCID 97115)

Names & identifiers

Preferred name: 3,5-Dimethyl-4-iodo-1H-pyrazole
IUPAC: 4-iodo-3,5-dimethyl-1H-pyrazole
English name: 3,5-Dimethyl-4-iodopyrazole
Molecular formula: C5H7IN2
Molecular weight: 222.03

Names & synonyms

3,5-Dimethyl-4-iodo-1H-pyrazoleRefChem:486990622-388-63,5-Dimethyl-4-iodopyrazole2033-45-64-iodo-3,5-dimethyl-1H-pyrazole4-Iodo-3,5-dimethylpyrazole1H-Pyrazole, 4-iodo-3,5-dimethyl-Pyrazole, 3,5-dimethyl-4-iodo-MFCD00040247L2H8B6U6QJNSC-100887

Show more names

SALOR-INT L119644-1EALABOTEST-BB LT011485013,5-dimethyl-4-iodo-pyrazol3.5-Dimethyl-4-lodo pyrazole4-Iodo-3,5-dimethylpyrazole>4-IODO-3,5-DIMETHYL-1H-PYRAZOLE

NSC100887UNII-L2H8B6U6QJNCIOpen2_0067734-iodo-3,5-dimethyl pyrazole4-Iodo-3,5-dimethyl-pyrazoleSCHEMBL1205854CHEMBL5192672SCHEMBL27862930

Database identifiers

CAS: 2033-45-6
PubChem CID: 97115
DTXSID: DTXSID30174228
ChEMBL: CHEMBL5192672
UNII: L2H8B6U6QJ
EC Number: 622-388-6
Nikkaji: J1.345.163J

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 28.7 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 8
Formal charge: 0
Complexity: 86

Physicochemical properties

Melting point: 136 · 136-140 °C
Boiling point: 297.3 · 297.3±35.0 °C(Predicted)
Density: 1.92 · 1.920±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 14.11 · 14.11±0.50(Predicted)
color: White to Almost white
Sensitive: Light Sensitive
λmax: 223 nm · 223nm(EtOH)(lit.)
InChI: 1S/C5H7IN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
InChIKey: MZZXIXHKDJNBJQ-UHFFFAOYSA-N
SMILES: Cc1n[nH]c(C)c1I
CAS DataBase Reference: 2033 · 2033-45-6(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 H8B6U6QJ · L2H8B6U6QJ
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 315 · H315-H318-H335
Precautionary statements: 280 · P280-P302+P352-P305+P351+P338+P310
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 37 · 37/38-41
Safety Statements: 24 · 24/25-39-26
WGK Germany: 3 · 3
RTECS: 6517000 · UQ6517000
HazardClass: IRRITANT
HS Code: 29331990 · 29331990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 Skin · Eye Dam. 1Skin Irrit. 2STOT SE 3
Toxicity: 50 · mouse,LD50,intraperitoneal,550mg/kg (550mg/kg),Farmakologiya i Toksikologiya Vol. 25, Pg. 27, 1962.

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.

Danger

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.1%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (95.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 41 reports by companies.；There are 3 notifications provided by 40 of 41 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)；Eye Dam. 1 (95.1%)；STOT SE 3 (95.1%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: UQ6517000
hs_code: 29331990
Toxicity: mouse,LD50,intraperitoneal,550mg/kg (550mg/kg),Farmakologiya i Toksikologiya Vol. 25, Pg. 27, 1962.
risk_code: 37/38-41
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: Xi
safety_code: 24/25-39-26
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H318-H335
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3
Precautionary statements: P280-P302+P352-P305+P351+P338+P310